MMsINC Database Search


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MMsINC code: MMs01134863

Type: Neutral
Formula: C₂₅H₂₆N₂O₂S

SMILES:

S(=O)(=O)(N(Cc1n(ccc1)Cc1ccccc1)C(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C25H26N2O2S/c1-20(2)27(19-24-13-8-16-26(24)18-21-9-4-3-5-10-21)30(28,29)25-15-14-22-11-6-7-12-23(22)17-25/h3-17,20H,18-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6154 kcal/mol

Physical Properties
Molecular Weight: 418.561 g/mol	logS: -5.85669	SlogP: 5.8217	Reactive groups: 0

Topological Properties
Globularity: 0.140431	Sterimol/B1: 2.31441	Sterimol/B2: 5.42734	Sterimol/B3: 5.58913
Sterimol/B4: 6.72394	Sterimol/L: 17.4933

Surface and Volume Properties
Accessible surface: 650.467	Positive charged surface: 350.448	Negative charged surface: 291.68	Volume: 410.75
Hydrophobic surface: 548.099	Hydrophilic surface: 102.368

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.